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AuthorEhab, Salih
AuthorAyesh, Ahmad I.
Available date2020-09-22T10:34:46Z
Publication Date2020-09-30
Publication NamePhysica E: Low-dimensional Systems and Nanostructures
Identifierhttp://dx.doi.org/10.1016/j.physe.2020.114220
CitationSalih, Ehab, and Ahmad I. Ayesh. "CO, CO2, and SO2 detection based on functionalized graphene nanoribbons: First principles study." Physica E: Low-dimensional Systems and Nanostructures (2020): 114220.
ISSN13869477
URIhttps://www.sciencedirect.com/science/article/pii/S1386947720302666
URIhttp://hdl.handle.net/10576/16237
AbstractIn this study, density functional theory (DFT) has been used to build armchair graphene nanoribbon (AGNR) gas sensor and study its capacity to detect carbon monoxide (CO), carbon dioxide (CO2), and sulfur dioxide (SO2) gases. The adsorption of these gases on AGNR was confirmed based on the adsorption energy (Eads), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure. In order to improve the adsorption capacity, three different modified AGNR systems have been built. AGNR was first functionalized with epoxy (-O-) group (AGNR-O), then with hydroxyl (-OH) group (AGNR-OH), and finally with (-O-) along with (-OH) groups (AGNR-O-OH). Before modification, the adsorption energies have been found to be −0.260, −0.145, and −0.196 eV due to the adsorption of CO, CO2, and SO2, respectively. After modification, the adsorption energy increased remarkably to −0.538 and −0.767 eV for the cases of AGNR-O-OH-CO2 and AGNR-O-OH-SO2, respectively. Indicating that functionalizing the surface of AGNR can improve significantly its performance for the field of gas sensing.
Languageen
PublisherElsevier
SubjectArmchair nanoribbons
Adsorption energy
Density of states
Gas sensor
TitleCO, CO2, and SO2 detection based on functionalized graphene nanoribbons: First principles study
TypeArticle
Pagination114220
Volume Number123
Open Access user License http://creativecommons.org/licenses/by/4.0/
dc.accessType Open Access


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